Information card for entry 7063083

Structure parameters

• Formula: C38 H40 N6 O4
• Calculated formula: C38 H40 N6 O4
• SMILES: O=C1N(c2cc(ccc2)C)[C@@H](N2[C@H]1CCC2)c1nc2c(cc1)ccc1c2nc(cc1)[C@H]1N(C(=O)[C@H]2N1CCC2)c1cc(ccc1)C.O.O
• Title of publication: Phen-2NO, a new C2-symmetric rigid-featured tetradentate ligand, and its application in the asymmetric alkylation reaction of indoles
• Authors of publication: Chen, Zi-Yue; Xu, Ke-Lan; Wang, Xi-Rui; Hu, Pan; Jiang, Wei-Yan; Dai, Yi-Feng; Peng, Li-Jun; Liu, Xiong-Li
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 15
• Pages of publication: 6670 - 6675
• a: 9.32674 ± 0.00013 Å
• b: 13.9964 ± 0.0002 Å
• c: 25.3147 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3304.6 ± 0.08 ų
• Cell temperature: 99.97 ± 0.13 K
• Ambient diffraction temperature: 99.97 ± 0.13 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No